#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/04/2230496.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2230496_Fobs loop_ _publ_author_name 'Ozaki, Noriaki' 'Yamada, Ryo' 'Nakabayashi, Koji' 'Ohkoshi, Shin-ichi' _publ_section_title ; catena-Poly[[[tetrakis(cyanido-\kC)tungstate(IV)]-di-\m-cyanido-\k^4^C:N-bis[diaqua(2,2'-bipyridyl-\k^2^N,N')manganese(II)]-di-\m-cyanido-\k^4^N:C] hexahydrate] ; _journal_coeditor_code TK2734 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m702 _journal_page_last m703 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.213 _cell_angle_gamma 90.000 _cell_length_a 11.6673 _cell_length_b 15.5511 _cell_length_c 21.4339 _exptl_crystal_F_000 1960.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file tk2734Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 110324_MnWbpy' _shelx_refln_list_code 4 _shelx_f_calc_maximum 467.45 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 361.98 442.62 40.50 o 4 0 0 32408.34 35456.89 873.74 o 6 0 0 32513.63 33035.39 902.37 o 8 0 0 22217.92 22127.65 793.30 o 10 0 0 9280.79 8643.92 730.50 o 12 0 0 359.97 95.03 138.85 o 14 0 0 4832.55 4791.04 989.05 o 2 1 0 8371.19 8850.68 132.87 o 3 1 0 32181.81 32773.69 538.73 o 4 1 0 30077.65 29951.44 511.68 o 5 1 0 24854.32 24184.41 456.52 o 6 1 0 6015.94 5685.06 136.42 o 7 1 0 57.87 83.52 47.87 o 8 1 0 695.40 801.34 70.93 o 9 1 0 982.21 1018.11 84.08 o 10 1 0 2445.19 2658.90 236.07 o 11 1 0 9186.45 8277.52 557.81 o 12 1 0 5819.24 5109.68 479.41 o 13 1 0 7159.75 6339.08 1308.45 o 14 1 0 756.17 512.39 314.61 o 1 2 0 138021.45 138815.64 4391.77 o 2 2 0 34429.73 35290.32 1203.44 o 3 2 0 8258.73 8507.71 152.52 o 4 2 0 2920.00 2777.15 63.69 o 5 2 0 7002.39 7096.50 152.41 o 6 2 0 176.01 178.25 38.37 o 7 2 0 111252.66 111752.02 3973.41 o 8 2 0 3904.03 3919.76 175.32 o 9 2 0 16382.52 16442.84 524.41 o 10 2 0 497.25 711.71 137.60 o 11 2 0 4889.77 4401.31 551.45 o 12 2 0 238.41 260.33 75.19 o 13 2 0 1190.77 1089.15 165.48 o 14 2 0 200.87 129.41 260.83 o 1 3 0 4649.72 5016.32 170.09 o 2 3 0 13021.29 12725.45 266.68 o 3 3 0 139.08 172.94 101.04 o 4 3 0 78890.61 78422.19 1996.61 o 5 3 0 16679.95 16202.92 321.29 o 6 3 0 13405.96 13005.05 274.07 o 7 3 0 671.86 653.55 50.53 o 8 3 0 305.49 405.00 73.24 o 9 3 0 292.18 328.35 71.21 o 10 3 0 9384.10 8467.62 361.84 o 11 3 0 9276.86 8050.65 861.20 o 12 3 0 14681.02 12033.33 982.78 o 13 3 0 2933.63 2708.93 343.84 o 14 3 0 1610.30 1248.27 270.07 o 0 4 0 93391.15 99183.49 6616.23 o 1 4 0 16464.35 15337.92 528.20 o 2 4 0 18274.40 17828.00 336.76 o 3 4 0 155.31 205.48 35.10 o 4 4 0 40269.70 40368.20 1072.69 o 5 4 0 5472.23 5802.78 190.47 o 6 4 0 23529.26 20722.40 637.79 o 7 4 0 1803.12 1795.38 59.75 o 8 4 0 45718.20 44688.29 1074.73 o 9 4 0 17235.65 15903.37 379.87 o 10 4 0 10397.13 9820.89 524.62 o 11 4 0 154.68 115.70 35.70 o 12 4 0 1318.66 1506.57 253.90 o 13 4 0 8.10 153.41 160.65 o 14 4 0 5411.44 4950.46 466.46 o 1 5 0 2066.17 2248.81 92.25 o 2 5 0 16894.95 16588.00 438.33 o 3 5 0 27635.88 27003.00 751.84 o 4 5 0 712.07 684.32 102.35 o 5 5 0 45387.13 43025.54 1720.08 o 6 5 0 2518.56 2355.48 145.63 o 7 5 0 6098.92 5926.04 266.14 o 8 5 0 30.93 32.44 63.73 o 9 5 0 2775.60 2994.96 225.84 o 10 5 0 32.18 -143.78 143.78 o 11 5 0 31519.69 30303.51 1469.50 o 12 5 0 6878.35 6605.68 551.58 o 13 5 0 6721.79 6879.34 617.82 o 14 5 0 213.68 547.43 321.88 o 0 6 0 19946.54 18384.44 912.94 o 1 6 0 23919.78 23964.52 900.69 o 2 6 0 1917.66 1998.32 100.87 o 3 6 0 3760.30 3996.02 127.39 o 4 6 0 10386.80 10280.64 265.19 o 5 6 0 3543.73 3721.89 170.80 o 6 6 0 83.51 108.00 50.92 o 7 6 0 26873.87 25927.61 937.24 o 8 6 0 14936.04 14678.20 529.75 o 9 6 0 14900.38 14194.11 673.00 o 10 6 0 2617.30 2679.85 293.23 o 11 6 0 6179.53 5895.34 460.08 o 12 6 0 154.65 188.95 147.15 o 13 6 0 236.73 273.53 229.07 o 14 6 0 1257.21 962.31 388.07 o 1 7 0 8303.55 7702.20 395.58 o 2 7 0 28903.33 27576.86 972.08 o 3 7 0 770.68 884.32 71.92 o 4 7 0 73690.03 75608.98 2965.97 o 5 7 0 9853.25 9232.64 701.57 o 6 7 0 4288.59 4374.52 175.51 o 7 7 0 26.37 168.36 130.05 o 8 7 0 1373.21 1369.03 146.39 o 9 7 0 385.87 414.74 113.42 o 10 7 0 5702.79 5618.09 384.13 o 11 7 0 931.68 1046.34 259.93 o 12 7 0 13775.88 13794.57 1042.64 o 13 7 0 369.05 359.79 232.43 o 0 8 0 107758.47 117794.02 9746.06 o 1 8 0 20510.51 20056.39 747.61 o 2 8 0 515.48 450.08 80.51 o 3 8 0 5115.79 5835.33 200.24 o 4 8 0 8146.42 8359.83 216.69 o 5 8 0 1986.27 2171.62 314.07 o 6 8 0 8118.77 7854.59 271.23 o 7 8 0 6878.19 6313.36 276.30 o 8 8 0 14995.71 14082.77 711.40 o 9 8 0 12241.64 11741.18 707.03 o 10 8 0 1835.50 1982.10 330.30 o 11 8 0 344.24 863.48 254.38 o 12 8 0 1068.67 1571.00 323.70 o 13 8 0 91.72 179.40 173.92 o 1 9 0 510.04 476.87 87.12 o 2 9 0 619.47 722.29 97.38 o 3 9 0 47089.98 46456.64 1461.45 o 4 9 0 1127.97 1452.98 221.27 o 5 9 0 20150.72 17731.43 490.68 o 6 9 0 684.97 655.41 128.61 o 7 9 0 17459.81 16459.85 941.67 o 8 9 0 275.00 99.27 74.70 o 9 9 0 136.43 136.21 128.75 o 10 9 0 199.75 200.06 215.94 o 11 9 0 20663.85 20166.42 1944.00 o 12 9 0 716.71 916.75 360.17 o 13 9 0 8159.61 7887.34 991.54 o 0 10 0 21953.53 22684.65 1364.32 o 1 10 0 22550.75 23788.88 1402.83 o 2 10 0 9279.02 8745.63 301.57 o 3 10 0 2848.67 2674.68 154.88 o 4 10 0 221.20 202.13 78.73 o 5 10 0 579.36 650.15 62.75 o 6 10 0 880.95 935.81 275.87 o 7 10 0 9224.37 9342.99 413.89 o 8 10 0 24021.46 22963.09 987.28 o 9 10 0 2769.53 2678.94 210.35 o 10 10 0 904.63 938.49 181.77 o 11 10 0 3481.55 3098.66 387.79 o 12 10 0 161.31 91.59 160.01 o 1 11 0 1519.63 1765.79 267.30 o 2 11 0 7762.53 7892.19 289.45 o 3 11 0 8498.63 9977.67 1449.23 o 4 11 0 47241.72 45032.07 1601.47 o 5 11 0 4096.02 3630.44 171.47 o 6 11 0 7127.13 6354.11 664.13 o 7 11 0 148.67 328.94 270.65 o 8 11 0 4833.75 4230.54 436.69 o 9 11 0 442.31 409.82 207.33 o 10 11 0 10799.42 9933.23 1106.24 o 11 11 0 27.43 43.40 144.22 o 12 11 0 6028.36 6494.99 1066.74 o 0 12 0 18332.40 21181.95 1644.71 o 1 12 0 14580.42 15114.33 1614.82 o 2 12 0 1689.41 1665.22 163.78 o 3 12 0 1886.16 2369.10 387.49 o 4 12 0 1658.05 1655.18 111.92 o 5 12 0 905.65 889.32 76.69 o 6 12 0 5820.08 5071.19 631.69 o 7 12 0 8098.15 8094.03 597.84 o 8 12 0 4847.92 5149.02 270.60 o 9 12 0 13740.38 12687.23 672.39 o 10 12 0 1266.16 1337.51 167.33 o 11 12 0 273.39 286.12 343.96 o 1 13 0 22.08 108.52 143.16 o 2 13 0 5722.59 5643.20 301.92 o 3 13 0 32938.39 29148.11 2193.91 o 4 13 0 9576.40 12212.20 1574.67 o 5 13 0 3164.00 3062.02 181.97 o 6 13 0 822.65 553.31 65.43 o 7 13 0 7457.12 6619.54 998.79 o 8 13 0 55.26 142.45 145.20 o 9 13 0 107.10 163.86 135.01 o 10 13 0 796.85 759.55 414.22 o 11 13 0 13097.05 14084.04 1671.94 o 0 14 0 20751.56 21089.07 1553.72 o 1 14 0 1944.78 2138.19 294.75 o 2 14 0 10840.09 11516.47 664.92 o 3 14 0 753.93 784.40 164.02 o 4 14 0 918.26 1335.70 318.21 o 5 14 0 284.94 213.63 157.43 o 6 14 0 1375.30 1029.72 48.95 o 7 14 0 5347.18 4361.96 244.84 o 8 14 0 14864.00 14121.99 1447.83 o 9 14 0 2849.05 2492.70 879.98 o 10 14 0 3851.26 4284.34 820.18 o 1 15 0 723.07 799.42 134.93 o 2 15 0 2762.22 2835.63 205.12 o 3 15 0 2305.39 2096.87 154.39 o 4 15 0 21778.02 20847.90 975.49 o 5 15 0 1874.63 2081.09 162.17 o 6 15 0 2132.48 2259.30 466.91 o 7 15 0 1833.34 1819.63 676.70 o 8 15 0 1197.79 1123.03 421.16 o 9 15 0 91.81 49.85 259.18 o 0 16 0 764.74 960.40 287.22 o 1 16 0 11242.90 11777.23 819.73 o 2 16 0 866.37 953.03 160.12 o 3 16 0 1823.47 1480.80 247.57 o 4 16 0 57.37 46.43 73.67 o 5 16 0 214.74 173.73 51.53 o 6 16 0 482.83 -45.97 220.70 o 9 16 0 12576.49 12166.30 1452.39 o 1 17 0 173.21 241.37 141.97 o 2 17 0 557.92 613.39 215.78 o 3 17 0 24961.83 23911.59 1196.92 o 4 17 0 2937.38 2817.08 170.11 o 0 18 0 21786.16 20959.30 1786.98 o 1 18 0 12.56 183.57 150.88 o 2 18 0 5301.42 5464.58 449.08 o 3 18 0 129.58 -12.55 95.69 o -13 0 1 366.95 176.15 333.32 o -11 0 1 2111.74 2041.18 188.22 o -9 0 1 58476.03 56516.75 2447.70 o -7 0 1 3547.98 3512.35 159.11 o -5 0 1 41982.84 41354.66 1390.02 o -3 0 1 60.71 176.25 77.94 o 3 0 1 128294.92 133961.95 4840.57 o 5 0 1 44309.59 43229.66 1216.44 o 7 0 1 7730.80 7597.77 242.78 o 9 0 1 36723.21 35259.04 1327.86 o 11 0 1 1477.34 1409.16 186.85 o 13 0 1 111.63 238.93 142.61 o -14 1 1 11364.96 11270.37 1341.20 o -13 1 1 9696.25 8394.27 722.47 o -12 1 1 13953.13 11990.11 1022.54 o -11 1 1 2771.32 2478.32 170.24 o -10 1 1 11368.68 10904.97 398.94 o -9 1 1 7799.78 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